{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,7]],"date-time":"2026-08-07T15:33:21Z","timestamp":1786116801949,"version":"build-2736575974"},"reference-count":57,"publisher":"American Chemical Society (ACS)","issue":"31","license":[{"start":{"date-parts":[[2026,7,22]],"date-time":"2026-07-22T00:00:00Z","timestamp":1784678400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,7,22]],"date-time":"2026-07-22T00:00:00Z","timestamp":1784678400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,7,22]],"date-time":"2026-07-22T00:00:00Z","timestamp":1784678400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["11274202"],"award-info":[{"award-number":["11274202"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["12234013"],"award-info":[{"award-number":["12234013"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,6]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>We present accurate Chebyshev wave packet calculations for the title reaction using a recent ab initio potential energy surface. Integral cross sections (ICSs) and rate constants (RCs) are obtained, and the effects of initial rotational excitation (ji = 0\u201310, 15, 22) on the dynamics are systematically investigated. The ICSs exhibit smooth, monotonically increasing behavior with collision energy, apart from low-energy resonance structures likely arising from two van der Waals wells. Initial rotational excitation is found to enhance reactivity for ji \u2265 4, while inhibiting it for ji \u2264 3. The calculated thermal RCs show reasonable agreement with available experimental measurements, with the theoretical values slightly overestimating the experimental ones. The agreement on temperature dependence and isotopic effect is particularly encouraging. The temperature dependences of both the calculated and experimental RCs follow Arrhenius behavior by and large, with curvatures being observed in the Arrhenius plots. The fact that the curvature, which occurs at low temperatures, is more pronounced for the O(3P) + HBr system than for the heavier O(3P) + DBr system suggests the influence of tunneling. Isotopic substitution of H by D significantly reduces both ICSs at low energies and RCs across the entire temperature range (100\u2013800 K), with differences of up to 2 orders of magnitude at low temperatures due to the large disparity in tunneling ability between the two systems.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c02329","type":"journal-article","created":{"date-parts":[[2026,7,22]],"date-time":"2026-07-22T08:09:03Z","timestamp":1784707743000},"page":"6050-6057","source":"Crossref","is-referenced-by-count":0,"title":["Quantum Wave Packet\nStudy of the O(3P)\n+ DBr \u2192 OD + Br Reaction: Cross Sections, Rate Constants, and\nInitial State Dependences"],"prefix":"10.1021","volume":"130","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9395-5321","authenticated-orcid":true,"given":"Shi Ying","family":"Lin","sequence":"first","affiliation":[{"name":"Shandong University , , ,","place":["Jinan, China, 250100"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,22]]},"reference":[{"issue":"5","key":"2026080608134195500_cit1","doi-asserted-by":"publisher","first-page":"2443","DOI":"10.1063\/1.445047","article-title":"Rate constant for the reaction of\nO(3P) with HBr from 221 to 455 K","volume":"78","author":"Nava","year":"1983","journal-title":"J. Chem. Phys."},{"issue":"5","key":"2026080608134195500_cit2","doi-asserted-by":"publisher","first-page":"447","DOI":"10.1016\/0010-2180(68)90057-6","article-title":"The inhibition of hydrogen-air flames by hydrogen halides","volume":"12","author":"Butlin","year":"1968","journal-title":"Combust. Flame"},{"issue":"1","key":"2026080608134195500_cit3","doi-asserted-by":"publisher","first-page":"929","DOI":"10.1016\/S0082-0784(69)80472-8","article-title":"Flame inhibition\nby halogen compounds","volume":"12","author":"Wilson","year":"1969","journal-title":"Symp. (Int.) Combust."},{"issue":"9","key":"2026080608134195500_cit4","doi-asserted-by":"publisher","first-page":"1182","DOI":"10.1021\/j100628a020","article-title":"Reaction of atomic\noxygen with hydrogen bromide","volume":"77","author":"Takacs","year":"1973","journal-title":"J. Phys. Chem."},{"issue":"2","key":"2026080608134195500_cit5","doi-asserted-by":"publisher","first-page":"301","DOI":"10.1002\/kin.550070211","article-title":"Absolute rate\nconstants for the reactions O(3P) atoms with HCl and HBr","volume":"7","author":"Brown","year":"1975","journal-title":"Int. J. Chem. Kinet."},{"key":"2026080608134195500_cit6","doi-asserted-by":"publisher","first-page":"2934","DOI":"10.1139\/v78-481","article-title":"Temperature dependence of rate constants for the reactions\nof oxygen atoms, O(3P), with HBr and HI","volume":"56","author":"Singleton","year":"1978","journal-title":"Can. J. Chem."},{"key":"2026080608134195500_cit7","doi-asserted-by":"publisher","first-page":"379","DOI":"10.1002\/kin.550220406","article-title":"Kinetics\nof the reactions of O(3P) and Cl(2P) with HBr\nand Br2","volume":"22","author":"Nicovich","year":"1990","journal-title":"Int.\nJ. Chem. Kinet."},{"issue":"1","key":"2026080608134195500_cit8","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1002\/kin.550100102","article-title":"Absolute rate\nconstants for the reactions of O(3P) atoms with DCl and\nDBr","volume":"10","author":"Brown","year":"1978","journal-title":"Int. J. Chem.\nKinet."},{"issue":"1","key":"2026080608134195500_cit9","doi-asserted-by":"publisher","first-page":"97","DOI":"10.1002\/kin.550090109","article-title":"The production and\nsubsequent relaxation of vibrationally\nexcited OH in the reaction of atomic oxygen with HBr","volume":"9","author":"Spencer","year":"1977","journal-title":"Int. J. Chem. Kinet."},{"issue":"0","key":"2026080608134195500_cit10","doi-asserted-by":"publisher","first-page":"39","DOI":"10.1039\/dc9878400039","article-title":"Product state distributions from\nthe reaction O(3P)+ HBr","volume":"84","author":"McKendrick","year":"1987","journal-title":"Faraday\nDiscuss. Chem. 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Application to the reactive\nscattering","volume":"103","author":"Mandelshtam","year":"1995","journal-title":"J. Chem. Phys."},{"key":"2026080608134195500_cit32","doi-asserted-by":"publisher","first-page":"7390","DOI":"10.1063\/1.469051","article-title":"Spectral projection approach to the quantum scattering\ncalculations","volume":"102","author":"Mandelshtam","year":"1995","journal-title":"J. Chem. Phys."},{"key":"2026080608134195500_cit33","doi-asserted-by":"publisher","first-page":"950","DOI":"10.1063\/1.475495","article-title":"Quantum dynamics with real wavepackets, including application\nto three-dimensional (J = 0) D+H2\u2192HD+H reactive\nscattering","volume":"108","author":"Gray","year":"1998","journal-title":"J. Chem. 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Chem.\nPhys."},{"key":"2026080608134195500_cit39","doi-asserted-by":"publisher","first-page":"3884","DOI":"10.1063\/1.464016","article-title":"Wave packet correlation\nfunction formulation of scattering\ntheory: The quantum analog of classical S-matrix theory","volume":"98","author":"Tannor","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2026080608134195500_cit40","doi-asserted-by":"publisher","first-page":"133102","DOI":"10.1063\/1.2217439","article-title":"State-to-state\nquantum reactive scattering for four-atom chemical reactions: Differential\ncross section for the H + H2O \u2192 H2 +\nOH abstraction reaction","volume":"125","author":"Zhang","year":"2006","journal-title":"J. Chem. Phys."},{"key":"2026080608134195500_cit41","doi-asserted-by":"publisher","first-page":"4642","DOI":"10.1063\/1.432918","article-title":"Quantum mechanical reactive scattering for three dimensional\natom plus diatom systems. I. Theory","volume":"65","author":"Schatz","year":"1976","journal-title":"J. Chem.\nPhys."},{"key":"2026080608134195500_cit42","doi-asserted-by":"publisher","first-page":"633","DOI":"10.1063\/1.1681085","article-title":"Space-fixed\nvs body-fixed axes in atom-diatomic molecule scattering. Sudden approximations","volume":"60","author":"Pack","year":"1974","journal-title":"J. Chem. Phys."},{"key":"2026080608134195500_cit43","doi-asserted-by":"publisher","first-page":"870","DOI":"10.1063\/1.478054","article-title":"Time-dependent\nquantum mechanical calculation on H+O2 for total angular\nmomentum J &gt; 0 II: On the importance of\nCoriolis coupling","volume":"110","author":"Meijer","year":"1999","journal-title":"J. Chem. Phys."},{"key":"2026080608134195500_cit44","volume-title":"Angular Momentum:\nUnderstanding Spatial Aspects in Chemistry and Physics","author":"Zare","year":"1988"},{"key":"2026080608134195500_cit45","doi-asserted-by":"publisher","first-page":"4115","DOI":"10.1063\/1.463916","article-title":"Pseudospectral method for solving the time-dependent\nSchro\u0308dinger equation in spherical coordinates","volume":"97","author":"Corey","year":"1992","journal-title":"J. Chem. Phys."},{"key":"2026080608134195500_cit46","doi-asserted-by":"publisher","first-page":"1812","DOI":"10.1063\/1.469755","article-title":"Variational discrete\nvariable representation","volume":"103","author":"Corey","year":"1995","journal-title":"J. Chem. Phys."},{"key":"2026080608134195500_cit47","doi-asserted-by":"publisher","first-page":"1400","DOI":"10.1063\/1.448462","article-title":"Generalized discrete variable approximation\nin quantum mechanics","volume":"82","author":"Light","year":"1985","journal-title":"J. Chem. 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Phys."},{"key":"2026080608134195500_cit50","doi-asserted-by":"publisher","first-page":"602","DOI":"10.1021\/jp7098637","article-title":"Fully Coriolis\ncoupled quantum studies of the H+O2\u2192OH+O reaction\non an accurate potential energy surface:\nintegral cross sections and rate constants","volume":"112","author":"Lin","year":"2008","journal-title":"J. Phys. Chem. A"},{"key":"2026080608134195500_cit51","doi-asserted-by":"publisher","first-page":"11055","DOI":"10.1063\/1.1326904","article-title":"Time-dependent\nquantum mechanical calculations on H\n+ O2 for total angular momentum J &gt; 0. III. Total cross\nsections","volume":"113","author":"Goldfield","year":"2000","journal-title":"J. Chem. 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A"},{"issue":"3","key":"2026080608134195500_cit54","doi-asserted-by":"publisher","first-page":"255","DOI":"10.1016\/j.chemphys.2004.03.024","article-title":"Enhancement\nof tunneling due to resonances in pre-barrier wells in chemical reactions","volume":"308","author":"Bowman","year":"2005","journal-title":"Chem. Phys."},{"issue":"17","key":"2026080608134195500_cit55","doi-asserted-by":"publisher","first-page":"7461","DOI":"10.1063\/1.1467328","article-title":"Resonances\nin the O(3P)+HCl reaction due to van der Waals minima","volume":"116","author":"Xie","year":"2002","journal-title":"J. Chem. Phys."},{"issue":"17","key":"2026080608134195500_cit56","doi-asserted-by":"publisher","first-page":"6756","DOI":"10.1063\/1.475324","article-title":"Harmonic inversion of time signals and its applications","volume":"107","author":"Mandelshtam","year":"1997","journal-title":"J. Chem. 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Chem."}],"container-title":["The Journal of Physical\nChemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpca.6c02329","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article-pdf\/130\/31\/6050\/66116026\/acs.jpca.6c02329.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article-pdf\/130\/31\/6050\/66116026\/acs.jpca.6c02329.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,6]],"date-time":"2026-08-06T12:31:24Z","timestamp":1786019484000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article\/130\/31\/6050\/5226275\/Quantum-Wave-Packet-Study-of-the-O-3P-DBr-OD-Br"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,7,22]]},"references-count":57,"journal-issue":{"issue":"31","published-online":{"date-parts":[[2026,7,22]]},"published-print":{"date-parts":[[2026,8,6]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jpca.6c02329","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,7,22]]}}}